1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

C18H29N3 — CID 146045944

IUPAC1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cnccc1N1CCCN(C2CCC(C)(C)C2)CC1
InChIInChI=1S/C18H29N3/c1-15-14-19-8-6-17(15)21-10-4-9-20(11-12-21)16-5-7-18(2,3)13-16/h6,8,14,16H,4-5,7,9-13H2,1-3H3
InChIKeyILKOPGGKUNAUKL-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.48
Rot. Bonds2

About 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane (PubChem CID 146045944) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
PubChem CID146045944
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cnccc1N1CCCN(C2CCC(C)(C)C2)CC1
InChIInChI=1S/C18H29N3/c1-15-14-19-8-6-17(15)21-10-4-9-20(11-12-21)16-5-7-18(2,3)13-16/h6,8,14,16H,4-5,7,9-13H2,1-3H3
InChIKeyILKOPGGKUNAUKL-UHFFFAOYSA-N
XLogP3.48
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane (CID 146045944) is 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane is Cc1cnccc1N1CCCN(C2CCC(C)(C)C2)CC1.
What is the InChIKey of 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
The InChIKey is ILKOPGGKUNAUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-15-14-19-8-6-17(15)21-10-4-9-20(11-12-21)16-5-7-18(2,3)13-16/h6,8,14,16H,4-5,7,9-13H2,1-3H3.
What are the key properties of 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane?
1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane has a molecular weight of 287.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 146045944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).